Molecule card · MolClass #51505

14739939

14739939: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14739939Mitochondrial Fusion · compound_name
MolClass ID: 51505
InChIKey: AUPLRBBJMHSTLC-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC1=C(C(=O)OCC)C3(C(=O)N1(CC(=O)OC))(C(C#N)=C(N)Oc2ccccc23)
Standard InChI: InChI=1S/C23H23N3O8/c1-4-32-17(27)10-15-19(21(29)33-5-2)23(22(30)26(15)12-18(28)31-3)13-8-6-7-9-16(13)34-20(25)14(23)11-24/h6-9H,4-5,10,12,25H2,1-3H3
Stored Murcko scaffold: [N]1C=CC2([CH]1)C=COc3ccccc32

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.053; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14739939